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ENAMINE-ZINC03141227

 MMsINC code: MMs01291199
Type: Neutral
Formula: C11H7NO4S
SMILES:   S1\C(=C/c2ccc(cc2)C(O)=O)\C(=O)NC1=O
InChI:   InChI=1/C11H7NO4S/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)/b8-5-

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Potential Energy
Epot(MMFF94)=41.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.246 g/mol  logS: -3.06006  SlogP: 1.7087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100264  Sterimol/B1: 2.097  Sterimol/B2: 3.01195  Sterimol/B3: 3.60847
  Sterimol/B4: 4.74764  Sterimol/L: 14.1133 
 
 Surface and Volume Properties
  Accessible surface: 417.168  Positive charged surface: 194.518  Negative charged surface: 222.65  Volume: 202.5
  Hydrophobic surface: 154.208  Hydrophilic surface: 262.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01291200
ENAMINE-ZINC03141227